5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one

C24H21ClF2N4O2 — CID 159050001

IUPAC5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(C)CC3)c(Cl)c(=O)n2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C24H21ClF2N4O2/c1-14-8-10-30(11-9-14)23-21(25)24(32)31(16-5-7-20(33-3)18(27)13-16)22(29-23)15-4-6-19(28-2)17(26)12-15/h4-7,12-14H,8-11H2,1,3H3
InChIKeyQAMRFANOAWQWJU-UHFFFAOYSA-N
MW470.91 g/mol
LogP5.63
Rot. Bonds4

About 5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one

5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one (PubChem CID 159050001) has the molecular formula C24H21ClF2N4O2 and a molecular weight of 470.91 g/mol. Its IUPAC name is 5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
PubChem CID159050001
Molecular FormulaC24H21ClF2N4O2
Molecular Weight470.91 g/mol
Exact Mass470.13
IUPAC Name5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(C)CC3)c(Cl)c(=O)n2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C24H21ClF2N4O2/c1-14-8-10-30(11-9-14)23-21(25)24(32)31(16-5-7-20(33-3)18(27)13-16)22(29-23)15-4-6-19(28-2)17(26)12-15/h4-7,12-14H,8-11H2,1,3H3
InChIKeyQAMRFANOAWQWJU-UHFFFAOYSA-N
XLogP5.63
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.91
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)pyrimidin-4-one
CID 140784974
2-(3-fluoro-4-isocyanophenyl)-3-(1-methylindazol-5-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one
CID 162189948
6-(1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl)-3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
CID 159558412
4-[4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118633071
6-(4-aminopiperidin-1-yl)-3-(4-cyclopropyl-3-fluorophenyl)-2-(3-fluoro-4-isocyanophenyl)pyrimidin-4-one
CID 140785024
[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 140909914
(3R)-1-[2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-amine
CID 170533953
5-chloro-3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-5-methyl-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one;3-(4-cyclopropylphenyl)-2-(3-fluoro-4-isocyanophenyl)-6-[[(3R)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
CID 158652334
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 153420479
3-(4-cyclopropylphenyl)-5-fluoro-2-(3-fluoro-4-isocyanophenyl)-6-[[(3S)-pyrrolidin-3-yl]methoxy]pyrimidin-4-one
CID 140784996
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211
ethane;5-fluoro-1-(3-fluoro-4-methoxyphenyl)-2-(3-fluoro-4-propylphenyl)-4-methylimidazole;(3-methylpyrrolidin-1-yl)methanol
CID 144991199

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one?
The IUPAC name of 5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one (CID 159050001) is 5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one.
What is the SMILES notation for 5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one?
The canonical SMILES for 5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(C)CC3)c(Cl)c(=O)n2-c2ccc(OC)c(F)c2)cc1F.
What is the InChIKey of 5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one?
The InChIKey is QAMRFANOAWQWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O2/c1-14-8-10-30(11-9-14)23-21(25)24(32)31(16-5-7-20(33-3)18(27)13-16)22(29-23)15-4-6-19(28-2)17(26)12-15/h4-7,12-14H,8-11H2,1,3H3.
What are the key properties of 5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one?
5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one has a molecular weight of 470.91 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-one is sourced from PubChem (CID 159050001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).